REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2qgv_1_B DATA FIRST_RESID 5 DATA SEQUENCE TPFDALWQRX LARGWTPVSE SRLDDWLTQA PDGVVLLSSD PKRTPEVSDN DATA SEQUENCE PVXIGELLHE FPDYTWQVAI ADLEQSEAIG DRFGAFRFPA TLVFTGGNYR DATA SEQUENCE GVLNGIHPWA ELINLXRGLV E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.747 174.700 0.078 0.000 1.109 5 T CA 0.000 62.138 62.100 0.063 0.000 1.349 5 T CB 0.000 68.916 68.868 0.079 0.000 0.612 6 P HA 0.096 nan 4.420 nan 0.000 0.215 6 P C 1.474 178.857 177.300 0.139 0.000 1.157 6 P CA 0.722 63.884 63.100 0.102 0.000 0.856 6 P CB -0.156 31.607 31.700 0.104 0.000 0.786 7 F N 1.866 121.846 119.950 0.049 0.000 2.161 7 F HA -0.191 4.336 4.527 0.000 0.000 0.300 7 F C 1.615 177.481 175.800 0.109 0.000 1.089 7 F CA 1.739 59.784 58.000 0.074 0.000 1.282 7 F CB -0.452 38.575 39.000 0.045 0.000 1.010 7 F HN -0.190 nan 8.300 nan 0.000 0.485 8 D N 0.525 120.994 120.400 0.116 0.000 2.149 8 D HA -0.195 4.445 4.640 0.000 0.000 0.198 8 D C 2.331 178.641 176.300 0.017 0.000 0.990 8 D CA 1.372 55.404 54.000 0.054 0.000 0.839 8 D CB -0.642 40.201 40.800 0.071 0.000 0.948 8 D HN 0.406 nan 8.370 nan 0.000 0.460 9 A N 0.505 123.326 122.820 0.002 0.000 1.873 9 A HA -0.114 4.206 4.320 0.000 0.000 0.215 9 A C 2.116 179.662 177.584 -0.064 0.000 1.186 9 A CA 0.989 53.016 52.037 -0.016 0.000 0.616 9 A CB -0.791 18.207 19.000 -0.002 0.000 0.823 9 A HN 0.246 nan 8.150 nan 0.000 0.442 10 L N -0.877 120.280 121.223 -0.110 0.000 2.012 10 L HA -0.159 4.181 4.340 0.000 0.000 0.210 10 L C 2.303 179.044 176.870 -0.215 0.000 1.073 10 L CA 2.083 56.826 54.840 -0.162 0.000 0.748 10 L CB -0.710 41.242 42.059 -0.178 0.000 0.891 10 L HN 0.686 nan 8.230 nan 0.000 0.431 11 W N -0.025 120.945 121.300 -0.549 0.000 2.338 11 W HA -0.247 4.413 4.660 0.000 0.000 0.304 11 W C 2.236 178.617 176.519 -0.230 0.000 1.212 11 W CA 1.650 58.731 57.345 -0.440 0.000 1.264 11 W CB -0.082 29.102 29.460 -0.458 0.000 1.142 11 W HN 0.314 nan 8.180 nan 0.000 0.512 12 Q N 0.548 120.327 119.800 -0.036 0.000 2.119 12 Q HA -0.071 4.269 4.340 0.000 0.000 0.201 12 Q C 1.323 177.209 176.000 -0.191 0.000 0.972 12 Q CA 1.144 56.891 55.803 -0.092 0.000 0.847 12 Q CB -0.548 28.177 28.738 -0.021 0.000 0.903 12 Q HN 0.320 nan 8.270 nan 0.000 0.433 16 A N 0.590 123.219 122.820 -0.318 0.000 1.978 16 A HA -0.154 4.166 4.320 0.000 0.000 0.220 16 A C 1.980 179.370 177.584 -0.324 0.000 1.170 16 A CA 1.596 53.476 52.037 -0.261 0.000 0.636 16 A CB -0.457 18.408 19.000 -0.225 0.000 0.810 16 A HN 0.355 nan 8.150 nan 0.000 0.448 17 R N -1.410 118.764 120.500 -0.543 0.000 2.316 17 R HA 0.049 4.390 4.340 0.000 0.000 0.202 17 R C 1.397 177.420 176.300 -0.462 0.000 1.029 17 R CA 0.666 56.366 56.100 -0.666 0.000 1.018 17 R CB -0.284 29.166 30.300 -1.416 0.000 0.888 17 R HN 0.777 nan 8.270 nan 0.000 0.471 18 G N 0.004 108.618 108.800 -0.309 0.000 2.176 18 G HA2 -0.191 3.770 3.960 0.000 0.000 0.253 18 G HA3 -0.191 3.770 3.960 0.000 0.000 0.253 18 G C -0.197 174.755 174.900 0.087 0.000 0.979 18 G CA -0.194 44.858 45.100 -0.081 0.000 0.641 18 G HN 0.156 nan 8.290 nan 0.000 0.530 19 W N 1.932 123.164 121.300 -0.113 0.000 2.158 19 W HA 0.521 5.181 4.660 0.000 0.000 0.339 19 W C 1.133 177.547 176.519 -0.176 0.000 1.294 19 W CA 0.223 57.490 57.345 -0.130 0.000 1.231 19 W CB -0.148 29.197 29.460 -0.192 0.000 1.143 19 W HN 0.435 nan 8.180 nan 0.000 0.571 20 T N 0.778 115.376 114.554 0.073 0.000 2.799 20 T HA 0.470 4.820 4.350 0.000 0.000 0.286 20 T C -2.484 172.109 174.700 -0.178 0.000 0.973 20 T CA -2.434 59.642 62.100 -0.041 0.000 1.035 20 T CB 1.684 70.576 68.868 0.041 0.000 0.932 20 T HN -0.035 nan 8.240 nan 0.000 0.469 21 P HA 0.386 nan 4.420 nan 0.000 0.271 21 P C -0.811 176.457 177.300 -0.053 0.000 1.216 21 P CA -0.506 62.607 63.100 0.022 0.000 0.776 21 P CB 0.856 32.713 31.700 0.262 0.000 0.881 22 V N 2.326 122.209 119.914 -0.053 0.000 2.888 22 V HA 0.647 4.767 4.120 0.000 0.000 0.309 22 V C -0.738 175.342 176.094 -0.023 0.000 1.114 22 V CA -0.451 61.773 62.300 -0.127 0.000 0.940 22 V CB 2.349 33.945 31.823 -0.378 0.000 1.021 22 V HN 0.697 nan 8.190 nan 0.000 0.426 23 S N 3.765 119.463 115.700 -0.004 0.000 2.621 23 S HA 0.499 4.969 4.470 0.000 0.000 0.302 23 S C 0.732 175.345 174.600 0.023 0.000 1.093 23 S CA -0.234 57.976 58.200 0.018 0.000 1.017 23 S CB 1.743 64.958 63.200 0.024 0.000 1.077 23 S HN 0.854 nan 8.310 nan 0.000 0.517 24 E N 1.626 121.847 120.200 0.034 0.000 2.085 24 E HA -0.189 4.161 4.350 0.000 0.000 0.194 24 E C 1.965 178.595 176.600 0.051 0.000 0.994 24 E CA 2.058 58.490 56.400 0.053 0.000 0.801 24 E CB -0.591 29.140 29.700 0.052 0.000 0.743 24 E HN 0.828 nan 8.360 nan 0.000 0.453 25 S N -0.123 115.600 115.700 0.039 0.000 2.469 25 S HA -0.074 4.396 4.470 0.000 0.000 0.238 25 S C 1.719 176.347 174.600 0.047 0.000 0.998 25 S CA 0.693 58.915 58.200 0.037 0.000 0.957 25 S CB -0.152 63.066 63.200 0.029 0.000 0.764 25 S HN 0.207 nan 8.310 nan 0.000 0.514 26 R N -0.535 119.998 120.500 0.055 0.000 2.476 26 R HA 0.353 4.693 4.340 0.000 0.000 0.276 26 R C 1.519 177.884 176.300 0.108 0.000 0.941 26 R CA -0.065 56.080 56.100 0.074 0.000 1.088 26 R CB -0.258 30.085 30.300 0.071 0.000 1.216 26 R HN 0.337 nan 8.270 nan 0.000 0.533 27 L N 2.103 123.383 121.223 0.095 0.000 2.013 27 L HA -0.208 4.132 4.340 0.000 0.000 0.212 27 L C 1.493 178.455 176.870 0.155 0.000 1.073 27 L CA 2.040 56.956 54.840 0.126 0.000 0.753 27 L CB -0.400 41.726 42.059 0.111 0.000 0.890 27 L HN 0.062 nan 8.230 nan 0.000 0.432 28 D N -0.356 120.110 120.400 0.111 0.000 2.123 28 D HA -0.198 4.442 4.640 0.000 0.000 0.196 28 D C 1.776 178.115 176.300 0.065 0.000 0.992 28 D CA 1.603 55.652 54.000 0.082 0.000 0.833 28 D CB -0.181 40.658 40.800 0.065 0.000 0.954 28 D HN 0.467 nan 8.370 nan 0.000 0.455 29 D N -0.316 120.133 120.400 0.083 0.000 2.117 29 D HA -0.141 4.499 4.640 0.000 0.000 0.197 29 D C 1.860 178.206 176.300 0.077 0.000 0.987 29 D CA 0.522 54.562 54.000 0.068 0.000 0.829 29 D CB -0.460 40.388 40.800 0.079 0.000 0.961 29 D HN 0.328 nan 8.370 nan 0.000 0.460 30 W N 1.174 122.449 121.300 -0.041 0.000 2.355 30 W HA -0.166 4.494 4.660 0.000 0.000 0.309 30 W C 1.954 178.420 176.519 -0.089 0.000 1.206 30 W CA 0.764 58.075 57.345 -0.057 0.000 1.284 30 W CB -0.467 28.952 29.460 -0.068 0.000 1.145 30 W HN -0.107 nan 8.180 nan 0.000 0.502 31 L N 0.892 122.067 121.223 -0.081 0.000 2.042 31 L HA -0.223 4.117 4.340 0.000 0.000 0.210 31 L C 2.904 179.602 176.870 -0.287 0.000 1.076 31 L CA 2.748 57.405 54.840 -0.305 0.000 0.749 31 L CB -1.799 40.155 42.059 -0.176 0.000 0.893 31 L HN 0.287 nan 8.230 nan 0.000 0.432 32 T N -2.339 112.122 114.554 -0.156 0.000 2.929 32 T HA -0.212 4.138 4.350 0.000 0.000 0.271 32 T C 1.402 176.003 174.700 -0.166 0.000 1.085 32 T CA 1.230 63.259 62.100 -0.118 0.000 1.125 32 T CB -0.356 68.478 68.868 -0.056 0.000 0.874 32 T HN 0.482 nan 8.240 nan 0.000 0.494 33 Q N 1.040 120.692 119.800 -0.247 0.000 2.204 33 Q HA 0.645 4.985 4.340 0.000 0.000 0.209 33 Q C 0.455 176.226 176.000 -0.382 0.000 0.861 33 Q CA 0.008 55.663 55.803 -0.247 0.000 0.971 33 Q CB 0.037 28.665 28.738 -0.184 0.000 1.095 33 Q HN 0.493 nan 8.270 nan 0.000 0.486 34 A N 1.342 123.862 122.820 -0.501 0.000 3.307 34 A HA 0.392 4.712 4.320 0.000 0.000 0.289 34 A C -2.160 175.189 177.584 -0.392 0.000 1.138 34 A CA -0.892 50.798 52.037 -0.578 0.000 0.860 34 A CB 0.742 19.007 19.000 -1.225 0.000 1.318 34 A HN 0.135 nan 8.150 nan 0.000 0.551 35 P HA -0.152 nan 4.420 nan 0.000 0.216 35 P C -0.191 177.067 177.300 -0.070 0.000 1.150 35 P CA 1.407 64.439 63.100 -0.113 0.000 0.843 35 P CB 0.032 31.680 31.700 -0.086 0.000 0.787 36 D N -0.157 120.174 120.400 -0.116 0.000 2.460 36 D HA 0.551 5.191 4.640 0.000 0.000 0.232 36 D C 0.360 176.697 176.300 0.063 0.000 1.079 36 D CA -0.267 53.650 54.000 -0.139 0.000 0.864 36 D CB 1.014 41.594 40.800 -0.367 0.000 1.048 36 D HN 0.077 nan 8.370 nan 0.000 0.523 37 G N 0.206 109.180 108.800 0.291 0.000 2.727 37 G HA2 0.658 4.618 3.960 0.000 0.000 0.289 37 G HA3 0.658 4.618 3.960 0.000 0.000 0.289 37 G C -1.511 173.699 174.900 0.517 0.000 1.418 37 G CA -0.602 44.747 45.100 0.416 0.000 0.818 37 G HN 0.307 nan 8.290 nan 0.000 0.486 38 V N -0.413 119.720 119.914 0.365 0.000 2.808 38 V HA 0.558 4.678 4.120 0.000 0.000 0.308 38 V C -0.725 175.364 176.094 -0.008 0.000 1.099 38 V CA -0.640 61.733 62.300 0.120 0.000 0.920 38 V CB 1.985 33.682 31.823 -0.210 0.000 1.014 38 V HN 0.657 nan 8.190 nan 0.000 0.425 39 V N 5.478 125.371 119.914 -0.036 0.000 2.409 39 V HA 0.470 4.590 4.120 0.000 0.000 0.291 39 V C -0.638 175.327 176.094 -0.215 0.000 1.020 39 V CA -0.657 61.526 62.300 -0.194 0.000 0.848 39 V CB 1.546 33.273 31.823 -0.159 0.000 0.990 39 V HN 0.555 nan 8.190 nan 0.000 0.430 40 L N 6.382 127.450 121.223 -0.259 0.000 2.265 40 L HA 0.477 4.817 4.340 0.000 0.000 0.288 40 L C -0.107 176.643 176.870 -0.199 0.000 1.058 40 L CA 0.077 54.782 54.840 -0.225 0.000 0.809 40 L CB 0.831 42.766 42.059 -0.206 0.000 1.179 40 L HN 0.448 nan 8.230 nan 0.000 0.429 41 L N 2.787 123.821 121.223 -0.315 0.000 2.282 41 L HA 0.585 4.925 4.340 0.000 0.000 0.288 41 L C 0.307 176.834 176.870 -0.573 0.000 1.033 41 L CA -0.144 54.381 54.840 -0.524 0.000 0.807 41 L CB 1.477 42.992 42.059 -0.907 0.000 1.209 41 L HN 0.588 nan 8.230 nan 0.000 0.423 42 S N 0.836 116.357 115.700 -0.298 0.000 2.638 42 S HA 0.686 5.156 4.470 0.000 0.000 0.302 42 S C -0.565 174.087 174.600 0.088 0.000 1.096 42 S CA -0.564 57.611 58.200 -0.041 0.000 0.953 42 S CB 2.299 65.680 63.200 0.301 0.000 1.107 42 S HN 0.593 nan 8.310 nan 0.000 0.503 43 S N 0.545 116.354 115.700 0.182 0.000 2.715 43 S HA 0.400 4.870 4.470 0.000 0.000 0.307 43 S C -1.110 173.535 174.600 0.075 0.000 1.119 43 S CA -0.748 57.558 58.200 0.177 0.000 0.937 43 S CB 1.069 64.409 63.200 0.233 0.000 1.150 43 S HN 0.741 nan 8.310 nan 0.000 0.521 44 D N 1.613 122.023 120.400 0.017 0.000 2.401 44 D HA 0.152 4.792 4.640 0.000 0.000 0.254 44 D C -1.718 174.641 176.300 0.097 0.000 1.192 44 D CA -1.439 52.572 54.000 0.018 0.000 0.885 44 D CB 1.185 41.978 40.800 -0.011 0.000 1.147 44 D HN 0.045 nan 8.370 nan 0.000 0.478 45 P HA -0.123 nan 4.420 nan 0.000 0.221 45 P C 0.895 178.252 177.300 0.095 0.000 1.145 45 P CA 1.233 64.420 63.100 0.145 0.000 0.795 45 P CB 0.407 32.214 31.700 0.179 0.000 0.775 46 K N -0.638 119.810 120.400 0.081 0.000 2.001 46 K HA -0.134 4.186 4.320 0.000 0.000 0.208 46 K C 2.311 178.938 176.600 0.045 0.000 1.048 46 K CA 1.190 57.510 56.287 0.056 0.000 0.932 46 K CB -0.335 32.192 32.500 0.045 0.000 0.715 46 K HN -0.125 nan 8.250 nan 0.000 0.437 47 R N 0.902 121.427 120.500 0.042 0.000 2.083 47 R HA -0.081 4.259 4.340 0.000 0.000 0.237 47 R C 0.493 176.817 176.300 0.041 0.000 1.137 47 R CA 1.755 57.876 56.100 0.035 0.000 0.951 47 R CB -0.310 30.008 30.300 0.030 0.000 0.851 47 R HN 0.168 nan 8.270 nan 0.000 0.434 48 T N 0.329 114.917 114.554 0.056 0.000 3.038 48 T HA 0.336 4.686 4.350 0.000 0.000 0.344 48 T C -2.414 172.327 174.700 0.067 0.000 1.054 48 T CA -2.055 60.080 62.100 0.058 0.000 1.092 48 T CB 1.586 70.494 68.868 0.066 0.000 1.031 48 T HN 0.092 nan 8.240 nan 0.000 0.482 49 P HA 0.033 nan 4.420 nan 0.000 0.242 49 P C 0.680 178.015 177.300 0.058 0.000 1.198 49 P CA 0.405 63.540 63.100 0.059 0.000 0.756 49 P CB 0.372 32.099 31.700 0.046 0.000 0.911 50 E N -0.192 120.044 120.200 0.059 0.000 2.250 50 E HA -0.014 4.336 4.350 0.000 0.000 0.192 50 E C 2.005 178.645 176.600 0.067 0.000 0.986 50 E CA 0.514 56.947 56.400 0.055 0.000 0.849 50 E CB -0.654 29.073 29.700 0.045 0.000 0.797 50 E HN 0.186 nan 8.360 nan 0.000 0.482 51 V N 1.533 121.499 119.914 0.086 0.000 2.828 51 V HA -0.185 3.935 4.120 0.000 0.000 0.260 51 V C 2.068 178.222 176.094 0.100 0.000 1.101 51 V CA 1.587 63.949 62.300 0.104 0.000 1.123 51 V CB -0.609 31.303 31.823 0.149 0.000 0.704 51 V HN 0.154 nan 8.190 nan 0.000 0.493 52 S N -0.207 115.544 115.700 0.085 0.000 2.436 52 S HA -0.101 4.369 4.470 0.000 0.000 0.228 52 S C 1.606 176.242 174.600 0.060 0.000 1.014 52 S CA 0.919 59.160 58.200 0.068 0.000 0.950 52 S CB -0.169 63.065 63.200 0.056 0.000 0.784 52 S HN 0.624 nan 8.310 nan 0.000 0.504 53 D N 1.429 121.866 120.400 0.062 0.000 2.183 53 D HA 0.022 4.662 4.640 0.000 0.000 0.205 53 D C 1.743 178.088 176.300 0.074 0.000 0.962 53 D CA 0.455 54.494 54.000 0.065 0.000 0.849 53 D CB -0.610 40.227 40.800 0.061 0.000 0.978 53 D HN 0.195 nan 8.370 nan 0.000 0.488 54 N N 0.963 119.703 118.700 0.067 0.000 2.049 54 N HA -0.155 4.585 4.740 0.000 0.000 0.198 54 N C -1.162 174.392 175.510 0.074 0.000 1.030 54 N CA 1.859 54.942 53.050 0.055 0.000 0.870 54 N CB -0.774 37.735 38.487 0.037 0.000 1.045 54 N HN 0.068 nan 8.380 nan 0.000 0.434 55 P HA -0.139 nan 4.420 nan 0.000 0.213 55 P C 0.370 177.822 177.300 0.253 0.000 1.176 55 P CA 1.112 64.343 63.100 0.219 0.000 0.919 55 P CB -0.154 31.669 31.700 0.206 0.000 0.791 59 G N 1.698 110.603 108.800 0.175 0.000 2.476 59 G HA2 -0.210 3.750 3.960 0.000 0.000 0.218 59 G HA3 -0.210 3.750 3.960 0.000 0.000 0.218 59 G C 1.261 176.320 174.900 0.266 0.000 1.164 59 G CA 1.260 46.538 45.100 0.297 0.000 0.768 59 G HN 0.303 nan 8.290 nan 0.000 0.560 60 E N 0.245 120.617 120.200 0.287 0.000 2.028 60 E HA -0.075 4.275 4.350 0.000 0.000 0.191 60 E C 2.514 179.159 176.600 0.074 0.000 0.988 60 E CA 0.607 57.232 56.400 0.376 0.000 0.799 60 E CB -0.826 29.150 29.700 0.461 0.000 0.755 60 E HN 0.349 nan 8.360 nan 0.000 0.447 61 L N 1.371 122.675 121.223 0.136 0.000 2.089 61 L HA -0.210 4.130 4.340 0.000 0.000 0.213 61 L C 2.238 179.068 176.870 -0.066 0.000 1.079 61 L CA 1.446 56.279 54.840 -0.013 0.000 0.758 61 L CB -0.540 41.396 42.059 -0.204 0.000 0.891 61 L HN 0.082 nan 8.230 nan 0.000 0.433 62 L N -0.595 120.535 121.223 -0.155 0.000 2.017 62 L HA -0.248 4.092 4.340 0.000 0.000 0.208 62 L C 2.542 179.482 176.870 0.117 0.000 1.073 62 L CA 1.660 56.358 54.840 -0.237 0.000 0.745 62 L CB -1.122 40.763 42.059 -0.289 0.000 0.894 62 L HN 0.592 nan 8.230 nan 0.000 0.432 63 H N -1.139 118.069 119.070 0.229 0.000 2.567 63 H HA -0.033 4.523 4.556 0.000 0.000 0.276 63 H C 1.087 176.572 175.328 0.261 0.000 1.016 63 H CA 0.395 56.601 56.048 0.263 0.000 1.186 63 H CB -0.100 29.774 29.762 0.187 0.000 1.351 63 H HN 0.413 nan 8.280 nan 0.000 0.605 64 E N 0.520 120.709 120.200 -0.019 0.000 2.481 64 E HA 0.037 4.387 4.350 0.000 0.000 0.195 64 E C -0.521 175.951 176.600 -0.213 0.000 1.047 64 E CA 0.069 56.428 56.400 -0.069 0.000 0.867 64 E CB 0.122 29.788 29.700 -0.057 0.000 0.858 64 E HN 0.439 nan 8.360 nan 0.000 0.513 65 F N -0.246 119.881 119.950 0.295 0.000 2.646 65 F HA 0.301 4.828 4.527 0.000 0.000 0.336 65 F C -1.895 174.217 175.800 0.521 0.000 1.437 65 F CA -2.151 56.128 58.000 0.465 0.000 1.142 65 F CB 1.509 40.901 39.000 0.653 0.000 1.530 65 F HN -0.142 nan 8.300 nan 0.000 0.591 66 P HA -0.144 nan 4.420 nan 0.000 0.221 66 P C 1.015 178.402 177.300 0.144 0.000 1.145 66 P CA 1.323 64.589 63.100 0.277 0.000 0.795 66 P CB 0.215 32.020 31.700 0.175 0.000 0.775 67 D N -1.990 118.461 120.400 0.085 0.000 2.311 67 D HA -0.154 4.486 4.640 0.000 0.000 0.212 67 D C 0.233 176.236 176.300 -0.495 0.000 0.972 67 D CA 1.223 55.089 54.000 -0.224 0.000 0.887 67 D CB -0.256 40.329 40.800 -0.358 0.000 0.915 67 D HN 0.300 nan 8.370 nan 0.000 0.497 68 Y N -0.574 119.605 120.300 -0.201 0.000 2.549 68 Y HA 0.254 4.804 4.550 0.000 0.000 0.339 68 Y C 1.006 176.628 175.900 -0.463 0.000 1.053 68 Y CA -1.031 56.748 58.100 -0.534 0.000 1.105 68 Y CB 1.644 39.342 38.460 -1.271 0.000 1.258 68 Y HN -0.397 nan 8.280 nan 0.000 0.478 69 T N 2.873 117.281 114.554 -0.242 0.000 3.540 69 T HA 0.186 4.537 4.350 0.000 0.000 0.269 69 T C -0.689 173.994 174.700 -0.028 0.000 1.481 69 T CA -0.494 61.549 62.100 -0.095 0.000 1.224 69 T CB -1.111 67.711 68.868 -0.077 0.000 1.192 69 T HN 0.454 nan 8.240 nan 0.000 0.756 70 W N 2.123 123.492 121.300 0.115 0.000 2.391 70 W HA 0.169 4.829 4.660 0.000 0.000 0.339 70 W C 0.848 177.402 176.519 0.058 0.000 1.252 70 W CA -0.553 56.834 57.345 0.069 0.000 1.304 70 W CB 0.337 29.839 29.460 0.069 0.000 1.179 70 W HN 0.337 nan 8.180 nan 0.000 0.567 71 Q N 1.803 121.824 119.800 0.369 0.000 2.305 71 Q HA 0.438 4.778 4.340 0.000 0.000 0.271 71 Q C -1.297 174.903 176.000 0.334 0.000 1.046 71 Q CA -0.711 55.263 55.803 0.285 0.000 0.798 71 Q CB 2.413 31.240 28.738 0.148 0.000 1.286 71 Q HN 0.270 nan 8.270 nan 0.000 0.435 72 V N 1.772 121.766 119.914 0.134 0.000 2.427 72 V HA 0.818 4.938 4.120 0.000 0.000 0.286 72 V C -0.332 175.618 176.094 -0.240 0.000 1.034 72 V CA -0.518 61.634 62.300 -0.247 0.000 0.893 72 V CB 1.317 32.466 31.823 -1.123 0.000 0.982 72 V HN 0.822 nan 8.190 nan 0.000 0.452 73 A N 5.913 128.445 122.820 -0.480 0.000 2.374 73 A HA 0.985 5.305 4.320 0.000 0.000 0.317 73 A C -0.728 176.574 177.584 -0.470 0.000 1.094 73 A CA -0.680 50.919 52.037 -0.730 0.000 0.765 73 A CB 1.424 19.457 19.000 -1.611 0.000 1.268 73 A HN 0.994 nan 8.150 nan 0.000 0.438 74 I N -1.252 119.117 120.570 -0.334 0.000 2.647 74 I HA 0.862 5.032 4.170 0.000 0.000 0.295 74 I C -0.216 175.937 176.117 0.060 0.000 1.078 74 I CA -0.975 60.231 61.300 -0.158 0.000 1.048 74 I CB 2.220 40.088 38.000 -0.219 0.000 1.239 74 I HN 0.671 nan 8.210 nan 0.000 0.421 75 A N 3.684 126.618 122.820 0.190 0.000 2.350 75 A HA 0.687 5.007 4.320 0.000 0.000 0.324 75 A C -0.668 177.178 177.584 0.436 0.000 1.118 75 A CA -0.587 51.608 52.037 0.263 0.000 0.783 75 A CB 1.080 20.117 19.000 0.063 0.000 1.236 75 A HN 0.893 nan 8.150 nan 0.000 0.457 76 D N 1.294 121.831 120.400 0.228 0.000 2.380 76 D HA 0.175 4.815 4.640 0.000 0.000 0.254 76 D C 1.179 177.420 176.300 -0.099 0.000 1.288 76 D CA -0.421 53.577 54.000 -0.003 0.000 1.008 76 D CB 0.085 40.641 40.800 -0.406 0.000 1.099 76 D HN 0.304 nan 8.370 nan 0.000 0.537 77 L N -0.845 120.134 121.223 -0.406 0.000 2.012 77 L HA -0.208 4.132 4.340 0.000 0.000 0.210 77 L C 2.333 179.125 176.870 -0.130 0.000 1.073 77 L CA 1.758 56.394 54.840 -0.340 0.000 0.748 77 L CB -0.655 41.113 42.059 -0.484 0.000 0.891 77 L HN 0.373 nan 8.230 nan 0.000 0.431 78 E N -0.346 119.778 120.200 -0.127 0.000 2.047 78 E HA -0.192 4.158 4.350 0.000 0.000 0.191 78 E C 2.284 178.876 176.600 -0.014 0.000 0.987 78 E CA 0.857 57.220 56.400 -0.061 0.000 0.799 78 E CB -0.245 29.415 29.700 -0.068 0.000 0.752 78 E HN 0.318 nan 8.360 nan 0.000 0.449 79 Q N 0.195 119.986 119.800 -0.016 0.000 2.170 79 Q HA 0.001 4.341 4.340 0.000 0.000 0.203 79 Q C 2.275 178.304 176.000 0.048 0.000 0.976 79 Q CA 1.015 56.829 55.803 0.018 0.000 0.858 79 Q CB -0.364 28.386 28.738 0.020 0.000 0.907 79 Q HN 0.163 nan 8.270 nan 0.000 0.433 80 S N 1.149 116.882 115.700 0.055 0.000 2.382 80 S HA -0.145 4.325 4.470 0.000 0.000 0.228 80 S C 1.734 176.484 174.600 0.251 0.000 1.027 80 S CA 1.127 59.379 58.200 0.086 0.000 0.991 80 S CB -0.049 63.172 63.200 0.036 0.000 0.823 80 S HN 0.457 nan 8.310 nan 0.000 0.469 81 E N 1.204 121.526 120.200 0.202 0.000 2.107 81 E HA -0.013 4.337 4.350 0.000 0.000 0.191 81 E C 2.365 179.020 176.600 0.092 0.000 0.982 81 E CA 0.834 57.323 56.400 0.149 0.000 0.809 81 E CB -0.220 29.516 29.700 0.060 0.000 0.756 81 E HN 0.498 nan 8.360 nan 0.000 0.459 82 A N 1.575 124.439 122.820 0.075 0.000 1.845 82 A HA -0.171 4.149 4.320 0.000 0.000 0.215 82 A C 2.217 179.850 177.584 0.083 0.000 1.195 82 A CA 1.123 53.195 52.037 0.058 0.000 0.616 82 A CB -0.689 18.338 19.000 0.044 0.000 0.832 82 A HN 0.113 nan 8.150 nan 0.000 0.443 83 I N -0.170 120.467 120.570 0.113 0.000 2.208 83 I HA -0.231 3.939 4.170 0.000 0.000 0.245 83 I C 2.696 178.957 176.117 0.240 0.000 1.097 83 I CA 1.150 62.562 61.300 0.188 0.000 1.363 83 I CB -0.676 37.399 38.000 0.125 0.000 1.051 83 I HN 0.427 nan 8.210 nan 0.000 0.413 84 G N 0.561 109.469 108.800 0.181 0.000 2.446 84 G HA2 -0.266 3.694 3.960 0.000 0.000 0.217 84 G HA3 -0.266 3.694 3.960 0.000 0.000 0.217 84 G C 1.243 176.081 174.900 -0.103 0.000 1.168 84 G CA 1.050 46.233 45.100 0.139 0.000 0.771 84 G HN 0.285 nan 8.290 nan 0.000 0.551 85 D N -0.066 120.264 120.400 -0.116 0.000 2.149 85 D HA -0.107 4.533 4.640 0.000 0.000 0.198 85 D C 2.362 178.621 176.300 -0.067 0.000 0.990 85 D CA 0.786 54.706 54.000 -0.133 0.000 0.839 85 D CB -0.232 40.575 40.800 0.012 0.000 0.948 85 D HN 0.388 nan 8.370 nan 0.000 0.460 86 R N -0.606 119.871 120.500 -0.038 0.000 2.148 86 R HA -0.051 4.289 4.340 0.000 0.000 0.227 86 R C 1.189 177.281 176.300 -0.346 0.000 1.103 86 R CA 0.825 56.824 56.100 -0.168 0.000 0.983 86 R CB -0.114 30.072 30.300 -0.189 0.000 0.874 86 R HN 0.142 nan 8.270 nan 0.000 0.451 87 F N -0.806 119.066 119.950 -0.130 0.000 2.678 87 F HA 0.351 4.878 4.527 0.000 0.000 0.305 87 F C 1.318 177.056 175.800 -0.103 0.000 1.090 87 F CA 0.427 58.328 58.000 -0.165 0.000 1.272 87 F CB 1.361 40.204 39.000 -0.262 0.000 1.060 87 F HN 0.233 nan 8.300 nan 0.000 0.576 88 G N 1.018 109.795 108.800 -0.039 0.000 2.143 88 G HA2 -0.197 3.763 3.960 0.000 0.000 0.248 88 G HA3 -0.197 3.763 3.960 0.000 0.000 0.248 88 G C 0.268 175.039 174.900 -0.215 0.000 0.991 88 G CA 0.029 45.100 45.100 -0.049 0.000 0.689 88 G HN 0.614 nan 8.290 nan 0.000 0.522 89 A N -0.156 122.493 122.820 -0.285 0.000 2.415 89 A HA 0.724 5.044 4.320 0.000 0.000 0.309 89 A C 0.255 177.620 177.584 -0.366 0.000 1.356 89 A CA -0.160 51.816 52.037 -0.101 0.000 0.998 89 A CB -0.130 18.957 19.000 0.146 0.000 1.145 89 A HN 0.608 nan 8.150 nan 0.000 0.545 90 F N 1.381 121.352 119.950 0.036 0.000 2.772 90 F HA 0.331 4.858 4.527 0.000 0.000 0.302 90 F C 0.918 176.647 175.800 -0.118 0.000 1.136 90 F CA -0.081 57.843 58.000 -0.125 0.000 1.322 90 F CB 0.499 39.450 39.000 -0.081 0.000 0.967 90 F HN 0.556 nan 8.300 nan 0.000 0.513 91 R N 0.962 121.534 120.500 0.120 0.000 2.576 91 R HA 0.356 4.696 4.340 0.000 0.000 0.283 91 R C -1.613 174.912 176.300 0.375 0.000 1.493 91 R CA -0.165 56.035 56.100 0.167 0.000 1.170 91 R CB -0.043 30.349 30.300 0.153 0.000 1.189 91 R HN 0.093 nan 8.270 nan 0.000 0.542 92 F N 3.492 123.464 119.950 0.037 0.000 2.399 92 F HA 0.535 5.062 4.527 0.000 0.000 0.328 92 F C -1.305 174.513 175.800 0.029 0.000 1.084 92 F CA -2.708 55.307 58.000 0.026 0.000 1.053 92 F CB 1.489 40.504 39.000 0.024 0.000 1.209 92 F HN 0.304 nan 8.300 nan 0.000 0.502 93 P HA 0.244 nan 4.420 nan 0.000 0.271 93 P C -1.306 175.997 177.300 0.005 0.000 1.218 93 P CA -0.163 62.964 63.100 0.044 0.000 0.780 93 P CB 0.904 32.620 31.700 0.026 0.000 0.901 94 A N 1.527 124.233 122.820 -0.190 0.000 2.469 94 A HA 0.796 5.116 4.320 0.000 0.000 0.299 94 A C -0.917 176.553 177.584 -0.189 0.000 1.098 94 A CA -0.410 51.553 52.037 -0.122 0.000 0.737 94 A CB 1.358 20.334 19.000 -0.040 0.000 1.312 94 A HN 0.408 nan 8.150 nan 0.000 0.414 95 T N 2.061 116.533 114.554 -0.137 0.000 2.965 95 T HA 0.441 4.792 4.350 0.000 0.000 0.306 95 T C -0.664 173.958 174.700 -0.130 0.000 0.991 95 T CA -0.227 61.775 62.100 -0.164 0.000 1.001 95 T CB 0.428 69.182 68.868 -0.189 0.000 0.984 95 T HN 0.485 nan 8.240 nan 0.000 0.446 96 L N 3.239 124.401 121.223 -0.102 0.000 2.331 96 L HA 0.563 4.903 4.340 0.000 0.000 0.278 96 L C -0.137 176.740 176.870 0.013 0.000 1.106 96 L CA -0.829 53.986 54.840 -0.042 0.000 0.824 96 L CB 0.881 42.894 42.059 -0.077 0.000 1.142 96 L HN 0.305 nan 8.230 nan 0.000 0.443 97 V N 3.773 123.605 119.914 -0.137 0.000 2.417 97 V HA 0.441 4.561 4.120 0.000 0.000 0.291 97 V C -0.504 175.467 176.094 -0.205 0.000 1.024 97 V CA -0.397 61.843 62.300 -0.100 0.000 0.861 97 V CB 1.454 33.149 31.823 -0.214 0.000 0.985 97 V HN 0.364 nan 8.190 nan 0.000 0.436 98 F N 1.754 121.784 119.950 0.134 0.000 2.507 98 F HA 0.663 5.190 4.527 0.000 0.000 0.325 98 F C 0.414 176.245 175.800 0.052 0.000 1.116 98 F CA -0.487 57.585 58.000 0.120 0.000 0.930 98 F CB 2.383 41.464 39.000 0.135 0.000 1.146 98 F HN 0.311 nan 8.300 nan 0.000 0.447 99 T N 1.455 116.082 114.554 0.122 0.000 2.848 99 T HA 0.517 4.867 4.350 0.000 0.000 0.285 99 T C 0.338 175.073 174.700 0.058 0.000 0.995 99 T CA -0.455 61.652 62.100 0.011 0.000 0.970 99 T CB 1.530 70.375 68.868 -0.039 0.000 0.976 99 T HN 1.019 nan 8.240 nan 0.000 0.441 100 G N 1.963 110.782 108.800 0.032 0.000 2.356 100 G HA2 -0.018 3.942 3.960 0.000 0.000 0.296 100 G HA3 -0.018 3.942 3.960 0.000 0.000 0.296 100 G C 1.185 176.113 174.900 0.047 0.000 1.022 100 G CA 0.566 45.680 45.100 0.023 0.000 0.961 100 G HN 1.888 nan 8.290 nan 0.000 0.510 101 G N -1.546 107.294 108.800 0.067 0.000 2.166 101 G HA2 -0.335 3.625 3.960 0.000 0.000 0.260 101 G HA3 -0.335 3.625 3.960 0.000 0.000 0.260 101 G C 0.147 175.169 174.900 0.203 0.000 0.986 101 G CA 0.755 45.917 45.100 0.102 0.000 0.683 101 G HN 1.154 nan 8.290 nan 0.000 0.527 102 N N -0.804 118.021 118.700 0.208 0.000 2.372 102 N HA 0.464 5.204 4.740 0.000 0.000 0.291 102 N C -0.615 175.007 175.510 0.187 0.000 1.024 102 N CA -0.816 52.354 53.050 0.200 0.000 0.873 102 N CB 1.337 39.880 38.487 0.094 0.000 1.206 102 N HN 0.276 nan 8.380 nan 0.000 0.486 103 Y N 2.721 123.019 120.300 -0.002 0.000 2.537 103 Y HA 0.068 4.618 4.550 0.000 0.000 0.339 103 Y C 0.947 176.688 175.900 -0.266 0.000 1.066 103 Y CA -0.166 57.685 58.100 -0.415 0.000 1.357 103 Y CB 0.406 38.731 38.460 -0.226 0.000 1.175 103 Y HN 0.498 nan 8.280 nan 0.000 0.525 104 R N 4.176 124.237 120.500 -0.732 0.000 2.206 104 R HA 0.351 4.691 4.340 0.000 0.000 0.198 104 R C 0.590 176.400 176.300 -0.816 0.000 0.986 104 R CA 0.650 56.392 56.100 -0.597 0.000 1.029 104 R CB 0.305 30.396 30.300 -0.348 0.000 0.966 104 R HN 0.963 nan 8.270 nan 0.000 0.487 105 G N -0.483 107.551 108.800 -1.276 0.000 2.352 105 G HA2 0.102 4.062 3.960 0.000 0.000 0.283 105 G HA3 0.102 4.062 3.960 0.000 0.000 0.283 105 G C -1.897 172.769 174.900 -0.391 0.000 1.308 105 G CA -0.212 44.377 45.100 -0.851 0.000 0.892 105 G HN 0.046 nan 8.290 nan 0.000 0.504 106 V N 0.183 120.010 119.914 -0.145 0.000 2.638 106 V HA 0.744 4.864 4.120 0.000 0.000 0.306 106 V C -0.724 175.325 176.094 -0.076 0.000 1.052 106 V CA -0.900 61.369 62.300 -0.052 0.000 0.885 106 V CB 1.481 33.343 31.823 0.066 0.000 0.999 106 V HN 0.806 nan 8.190 nan 0.000 0.424 107 L N 8.205 129.367 121.223 -0.102 0.000 2.261 107 L HA 0.558 4.898 4.340 0.000 0.000 0.289 107 L C 0.070 176.932 176.870 -0.013 0.000 1.059 107 L CA -0.259 54.523 54.840 -0.096 0.000 0.816 107 L CB 0.649 42.613 42.059 -0.158 0.000 1.191 107 L HN 0.810 nan 8.230 nan 0.000 0.431 108 N N 2.657 121.393 118.700 0.061 0.000 2.328 108 N HA 0.758 5.498 4.740 0.000 0.000 0.299 108 N C 0.030 175.650 175.510 0.184 0.000 1.179 108 N CA -0.005 53.112 53.050 0.111 0.000 0.793 108 N CB 2.398 40.958 38.487 0.122 0.000 1.366 108 N HN 0.624 nan 8.380 nan 0.000 0.493 109 G N -0.130 108.734 108.800 0.106 0.000 2.698 109 G HA2 -0.111 3.849 3.960 0.000 0.000 0.225 109 G HA3 -0.111 3.849 3.960 0.000 0.000 0.225 109 G C -1.223 173.623 174.900 -0.090 0.000 1.345 109 G CA -0.258 44.832 45.100 -0.016 0.000 0.871 109 G HN 0.932 nan 8.290 nan 0.000 0.540 110 I N 0.876 121.231 120.570 -0.359 0.000 2.478 110 I HA 0.726 4.896 4.170 0.000 0.000 0.287 110 I C -0.598 175.239 176.117 -0.467 0.000 1.042 110 I CA -1.000 60.159 61.300 -0.235 0.000 1.067 110 I CB 1.277 39.222 38.000 -0.093 0.000 1.233 110 I HN 0.780 nan 8.210 nan 0.000 0.431 111 H N 5.323 124.383 119.070 -0.017 0.000 2.894 111 H HA 0.625 5.182 4.556 0.000 0.000 0.368 111 H C -2.549 172.777 175.328 -0.003 0.000 1.181 111 H CA -2.147 53.893 56.048 -0.014 0.000 1.146 111 H CB 0.454 30.194 29.762 -0.038 0.000 1.839 111 H HN 0.361 nan 8.280 nan 0.000 0.557 112 P HA -0.115 nan 4.420 nan 0.000 0.269 112 P C 0.358 177.743 177.300 0.143 0.000 1.211 112 P CA -0.049 63.136 63.100 0.141 0.000 0.781 112 P CB 0.770 32.545 31.700 0.125 0.000 0.877 113 W N 2.572 123.902 121.300 0.049 0.000 2.321 113 W HA -0.261 4.399 4.660 0.000 0.000 0.306 113 W C 2.215 178.750 176.519 0.028 0.000 1.217 113 W CA 2.441 59.808 57.345 0.037 0.000 1.257 113 W CB -0.599 28.880 29.460 0.031 0.000 1.145 113 W HN 0.440 nan 8.180 nan 0.000 0.509 114 A N -0.541 122.479 122.820 0.332 0.000 1.972 114 A HA -0.211 4.109 4.320 0.000 0.000 0.219 114 A C 1.884 179.480 177.584 0.020 0.000 1.169 114 A CA 1.723 53.892 52.037 0.221 0.000 0.635 114 A CB -0.699 18.419 19.000 0.196 0.000 0.810 114 A HN 0.325 nan 8.150 nan 0.000 0.446 115 E N -0.651 119.549 120.200 -0.001 0.000 2.427 115 E HA 0.016 4.366 4.350 0.000 0.000 0.196 115 E C 1.687 178.171 176.600 -0.193 0.000 1.028 115 E CA 0.152 56.522 56.400 -0.051 0.000 0.864 115 E CB 0.010 29.735 29.700 0.042 0.000 0.813 115 E HN 0.677 nan 8.360 nan 0.000 0.514 116 L N 0.122 121.175 121.223 -0.284 0.000 2.130 116 L HA 0.044 4.384 4.340 0.000 0.000 0.200 116 L C 2.480 179.105 176.870 -0.409 0.000 1.075 116 L CA 0.360 54.955 54.840 -0.410 0.000 0.768 116 L CB -0.141 41.596 42.059 -0.536 0.000 0.933 116 L HN 0.088 nan 8.230 nan 0.000 0.451 117 I N 1.143 121.399 120.570 -0.523 0.000 2.194 117 I HA -0.386 3.784 4.170 0.000 0.000 0.246 117 I C 2.260 178.348 176.117 -0.048 0.000 1.093 117 I CA 2.074 63.198 61.300 -0.294 0.000 1.355 117 I CB -0.263 37.545 38.000 -0.321 0.000 1.046 117 I HN 0.545 nan 8.210 nan 0.000 0.413 118 N N 1.427 120.079 118.700 -0.081 0.000 2.270 118 N HA -0.123 4.617 4.740 0.000 0.000 0.181 118 N C 1.130 176.601 175.510 -0.065 0.000 1.016 118 N CA 0.745 53.777 53.050 -0.030 0.000 0.870 118 N CB -0.840 37.629 38.487 -0.031 0.000 0.979 118 N HN 0.374 nan 8.380 nan 0.000 0.431 122 G N 0.714 109.495 108.800 -0.032 0.000 2.776 122 G HA2 0.026 3.986 3.960 0.000 0.000 0.209 122 G HA3 0.026 3.986 3.960 0.000 0.000 0.209 122 G C 0.941 175.787 174.900 -0.089 0.000 1.145 122 G CA 0.460 45.529 45.100 -0.051 0.000 0.791 122 G HN 0.159 nan 8.290 nan 0.000 0.530 123 L N -0.104 121.042 121.223 -0.128 0.000 2.445 123 L HA 0.111 4.451 4.340 0.000 0.000 0.207 123 L C 2.342 179.119 176.870 -0.155 0.000 1.053 123 L CA 0.318 55.052 54.840 -0.178 0.000 0.841 123 L CB 0.229 42.140 42.059 -0.247 0.000 1.074 123 L HN 0.134 nan 8.230 nan 0.000 0.479 124 V N -3.182 116.645 119.914 -0.145 0.000 3.633 124 V HA 0.217 4.337 4.120 0.000 0.000 0.283 124 V C 0.154 176.289 176.094 0.069 0.000 1.305 124 V CA 0.220 62.465 62.300 -0.091 0.000 1.153 124 V CB -0.198 31.473 31.823 -0.253 0.000 0.950 124 V HN 0.278 nan 8.190 nan 0.000 0.432 125 E N 0.000 120.226 120.200 0.043 0.000 2.725 125 E HA 0.000 4.350 4.350 0.000 0.000 0.291 125 E CA 0.000 56.443 56.400 0.071 0.000 0.976 125 E CB 0.000 29.770 29.700 0.117 0.000 0.812 125 E HN 0.000 nan 8.360 nan 0.000 0.440